Vibrational Frequencies calculated at B3LYP/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3559 |
3434 |
19.60 |
|
|
|
2 |
A |
3104 |
2995 |
4.84 |
|
|
|
3 |
A |
3054 |
2947 |
639.06 |
|
|
|
4 |
A |
2373 |
2289 |
869.07 |
|
|
|
5 |
A |
1768 |
1706 |
142.98 |
|
|
|
6 |
A |
1690 |
1631 |
167.38 |
|
|
|
7 |
A |
1530 |
1477 |
81.56 |
|
|
|
8 |
A |
1403 |
1354 |
28.41 |
|
|
|
9 |
A |
1275 |
1230 |
187.75 |
|
|
|
10 |
A |
1236 |
1192 |
128.71 |
|
|
|
11 |
A |
1065 |
1027 |
3.15 |
|
|
|
12 |
A |
974 |
940 |
454.88 |
|
|
|
13 |
A |
737 |
711 |
5.09 |
|
|
|
14 |
A |
529 |
511 |
73.92 |
|
|
|
15 |
A |
430 |
415 |
24.32 |
|
|
|
16 |
A |
392 |
378 |
160.01 |
|
|
|
17 |
A |
290 |
280 |
5.10 |
|
|
|
18 |
A |
267 |
257 |
31.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12837.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12387.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.377 |
|
|
|
2 |
O |
-0.567 |
|
|
|
3 |
O |
-0.655 |
|
|
|
4 |
C |
0.418 |
|
|
|
5 |
O |
-0.501 |
|
|
|
6 |
H |
0.212 |
|
|
|
7 |
H |
0.354 |
|
|
|
8 |
H |
0.363 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.819 |
-0.125 |
1.605 |
1.806 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.621 |
-1.232 |
3.786 |
y |
-1.232 |
-27.774 |
-0.076 |
z |
3.786 |
-0.076 |
-22.162 |
|
Traceless |
| x | y | z |
x |
6.347 |
-1.232 |
3.786 |
y |
-1.232 |
-7.383 |
-0.076 |
z |
3.786 |
-0.076 |
1.036 |
|
Polar |
3z2-r2 | 2.071 |
x2-y2 | 9.154 |
xy | -1.232 |
xz | 3.786 |
yz | -0.076 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.167 |
-0.121 |
0.343 |
y |
-0.121 |
3.275 |
-0.013 |
z |
0.343 |
-0.013 |
1.453 |
<r2> (average value of r
2) Å
2
<r2> |
85.338 |
(<r2>)1/2 |
9.238 |